Towards first principles calculation of electron impact mass spectra of molecules.
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Identification of small molecules using accurate mass MS/MS searchLipidBlast templates as flexible tools for creating new in-silico tandem mass spectral libraries.Mass spectral fragmentation of trimethylsilylated small molecules.Interstitial Cystitis-Associated Urinary Metabolites Identified by Mass-Spectrometry Based Metabolomics AnalysisSemiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine.Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy.Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase.Significance estimation for large scale metabolomics annotations by spectral matching.Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.Description of non-covalent interactions in SCC-DFTB methods.The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.N-Methylimidazolidin-4-one organocatalysts: gas-phase fragmentations of radical cations by experiment and theory.Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics.Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition.First principles calculation of electron ionization mass spectra for selected organic drug molecules.Quantum chemical mass spectrometry: ab initio prediction of electron ionization mass spectra and identification of new fragmentation pathways.Structure of olefin-imidacloprid and gas-phase fragmentation chemistry of its protonated form.A practicable real-space measure and visualization of static electron-correlation effects.Software Tools and Approaches for Compound Identification of LC-MS/MS Data in MetabolomicsSemiempirical quantum-chemical methodsOrganische Chemie 2013
P2860
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P2860
Towards first principles calculation of electron impact mass spectra of molecules.
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2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年学术文章
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name
Towards first principles calculation of electron impact mass spectra of molecules.
@en
Towards first principles calculation of electron impact mass spectra of molecules.
@nl
type
label
Towards first principles calculation of electron impact mass spectra of molecules.
@en
Towards first principles calculation of electron impact mass spectra of molecules.
@nl
prefLabel
Towards first principles calculation of electron impact mass spectra of molecules.
@en
Towards first principles calculation of electron impact mass spectra of molecules.
@nl
P2860
P356
P1476
Towards first principles calculation of electron impact mass spectra of molecules.
@en
P2093
Stefan Grimme
P2860
P304
P356
10.1002/ANIE.201300158
P407
P577
2013-04-29T00:00:00Z